N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-fluorophenyl)-N,3,5-trimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 751436
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1c(C)nn(c1C)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H20FN5O2/c1-5-16-20-15(22-26-16)10-23(4)18(25)17-11(2)21-24(12(17)3)14-8-6-13(19)7-9-14/h6-9H,5,10H2,1-4H3
• InChIKey: RSYZJQYPPUYJJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-fluorophenyl)-N,3,5-trimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-fluorophenyl)-N,3,5-trimethylpyrazole-4-carboxamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-fluorophenyl)-N,3,5-trimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5940113
• LogD (pH = 7.4): 2.5942032
• Log P: 2.5942059
• 摩尔折射率: 97.0561 cm^3
• 极化性: 35.47891 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.47
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5